GENERAL INFO

Title: /Water/adducts_water/add_ch3sch3 ch3sch3-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32500
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6IS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -489.643708810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6865 1.7469 0.0001 8.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2734 -53.6373 -55.2975 9.4271 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -489.643708810 Eh
Zero-point correction 0.075996 Eh
Thermal correction to Energy 0.083465 Eh
Thermal correction to Enthalpy 0.084409 Eh
Thermal correction to Gibbs Free Energy 0.039174 Eh
Sum of electronic and zero-point Energies -489.567712 Eh
Sum of electronic and thermal Energies -489.560244 Eh
Sum of electronic and thermal Enthalpies -489.559299 Eh
Sum of electronic and thermal Free Energies -489.604534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6865 1.7469 0.0001 8.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2734 -53.6373 -55.2975 9.4271 0.0000 0.0000

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